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All Journal Biota: Jurnal Ilmiah Ilmu-Ilmu Hayati Jurnal Kartika Kimia
Pendy, Violent Irene
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Education

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In Silico Study of Hops Plant Compounds (Humulus lupulus L.) as Phytoestrogens for Insulin Resistance Siagian, Johanna Berliana; Hermansyah, Inas Fathinah; Pendy, Violent Irene; Wibowo, Mutia Amara Putri; Haq, Dhiya'Ul; Pramudita, Fransisca Widi; Aulifa, Diah Lia
Biota : Jurnal Ilmiah Ilmu-Ilmu Hayati Vol 10, No 3 (2025): October 2025
Publisher : Universitas Atma Jaya Yogyakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24002/biota.v10i3.12143

Abstract

Postmenopausal women often experience insulin resistance, a condition linked to declining estrogen levels. Structurally similar to endogenous estrogen, phytoestrogens derived from Humulus lupulus L. (hops) hold potential as natural agents in hormone replacement strategies. This research utilized a comprehensive in silico methodology to assess 20 bioactive hop-derived compounds for their ability to act as agonists of estrogen receptor alpha (ERα). The evaluation involved Lipinski’s Rule of Five, ADME-Tox profiling, pharmacophore-based screening, and molecular docking analyses. Seven compounds satisfied the pharmacophore model criteria. Among them, Isoxanthohumol and 8-prenylnaringenin displayed the most favorable binding affinities, while Desmethylxanthohumol and Naringenin showed interaction patterns closely aligned with those of the native ligand. Although the majority demonstrated favorable pharmacokinetic properties, a few compounds presentedpotential mutagenic or carcinogenic effects. Considering binding performance, interaction resemblance, and predicted safety, these four compounds emerge as strong phytoestrogen candidates for ERα modulation in insulin resistance. Experimental validation through biological studies is necessary to substantiate these computational findings.
Molecular Docking and ADMET Analysis of Flavonoid Compounds from Bajakah Tampala Stem (Spatholobus littoralis Hassk.) Targeting VEGFR-2 and c-MET Ismail, Dzava Prawinsyah Fairus; Shafa, Nafis; Pendy, Violent Irene; Devon, George Patrick; Yun, Yenny Febriani
Jurnal Kartika Kimia Vol 8 No 2 (2025): Jurnal Kartika Kimia (In Progress)
Publisher : Department of Chemistry, Faculty of Sciences and Informatics, University of Jenderal Achmad Yani

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26874/jkk.v8i2.982

Abstract

Cancer is a condition marked by abnormal and uncontrolled cell growth, with VEGFR-2 and c-MET receptors contributing to tumor angiogenesis, metastasis, and resistance to therapy. Bajakah tampala stem (Spatholobus littoralis Hassk.) is a traditional plant from Kalimantan that is rich in flavonoid compounds that may interact with these molecular targets. This study aimed to evaluate the molecular interactions, drug-likeness, and pharmacokinetic properties of Bajakah flavonoid compounds through in silico approaches. Lipinski's rule of five and ADMET predictions indicated favorable drug-likeness and absorption profiles for most compounds, although some displayed moderate intestinal absorption and potential mutagenicity. Among the evaluated compounds, hesperetin showed the most favorable predicted binding affinity toward VEGFR-2 (binding energy -9.57 kcal/mol; predicted Ki 97.00 nM), while apigetrin demonstrated the lowest predicted binding energy toward c-MET (-9.43 kcal/mol; predicted Ki 122.94 nM). Both compounds exhibit interactions comparable to reference drugs cabozantinib and crizotinib, suggesting their potential as natural lead compounds for anticancer therapy. Further in vitro and in vivo studies are warranted to confirm their efficacy and safety.
Co-Authors Devon, George Patrick Diah Lia Aulifa Haq, Dhiya'Ul Hermansyah, Inas Fathinah Ismail, Dzava Prawinsyah Fairus Pramudita, Fransisca Widi Shafa, Nafis Siagian, Johanna Berliana Wibowo, Mutia Amara Putri Yenny Febriani Yun, Yenny Febriani